benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

C13H13FN2O3 — CID 70017837

IUPACbenzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C1N[C@H]2[C@@H]1N(C(=O)OCc1ccccc1)C[C@@H]2F
InChIInChI=1S/C13H13FN2O3/c14-9-6-16(11-10(9)15-12(11)17)13(18)19-7-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,15,17)/t9-,10+,11-/m0/s1
InChIKeyKGFMTUPPAWMFIC-AXFHLTTASA-N
MW264.26 g/mol
LogP0.84
Rot. Bonds2

About benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70017837) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70017837
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Namebenzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C1N[C@H]2[C@@H]1N(C(=O)OCc1ccccc1)C[C@@H]2F
InChIInChI=1S/C13H13FN2O3/c14-9-6-16(11-10(9)15-12(11)17)13(18)19-7-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,15,17)/t9-,10+,11-/m0/s1
InChIKeyKGFMTUPPAWMFIC-AXFHLTTASA-N
XLogP0.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 10658069
(1S,4R,5R)-7-oxo-4-(2-oxo-2-phenylmethoxyethyl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67769397
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
(2R,5S)-5-fluoro-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178194232
benzyl (2R)-2-methyl-3-oxopiperazine-1-carboxylate
CID 72699156
benzyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 129320025
benzyl (2S)-2-methyl-3-oxopiperazine-1-carboxylate
CID 54227046
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417
benzyl 3-fluoro-4-iodopiperidine-1-carboxylate
CID 166077335
benzyl (3R,4S)-3-fluoro-4-(methylamino)piperidine-1-carboxylate
CID 124547561

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (CID 70017837) is benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is O=C1N[C@H]2[C@@H]1N(C(=O)OCc1ccccc1)C[C@@H]2F.
What is the InChIKey of benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is KGFMTUPPAWMFIC-AXFHLTTASA-N. The full InChI is InChI=1S/C13H13FN2O3/c14-9-6-16(11-10(9)15-12(11)17)13(18)19-7-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,15,17)/t9-,10+,11-/m0/s1.
What are the key properties of benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 264.26 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70017837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).